Steady-state thermodynamics for heat conduction: microscopic derivation

Starting from microscopic mechanics, we derive thermodynamic relations for heat conducting nonequilibrium steady states. The extended Clausius relation enables one to experimentally determine nonequilibrium entropy to the second order in the heat current. The associated Shannon-like microscopic expression of the entropy is suggestive. When the heat current is fixed, the extended Gibbs relation provides a unified treatment of thermodynamic forces in the linear nonequilibrium regime.     

Infrared electronic absorption in a single-component molecular metal

The infrared spectra of the crystal of transition metal complex molecules with extended-TTF ligands, Ni(tmdt)2, which is the first single-component molecular metal that has a stable metallic state even at low temperatures, exhibited an extremely low-energy electronic absorption around 2200 cm-1 (tmdt = trimethylenetetrathiafulvalenedithiolate). The systematic shift of the absorption peaks for molecules similar to Ni(tmdt)2, which range from metallic to semiconducting crystals, shows that the single-component molecular conductors are composed of molecules with unprecedentedly small HOMO-LUMO gaps.     

分子束外延法在Sapphire衬底上生长的Zn1-xMgxO薄膜折射率及厚度的测试

利用偏振光椭圆率测量仪对分子束外延(MBE)法在Sapphire衬底上生长的Zn1-xMgxO薄膜的薄膜折射率和厚度进行了测试.结合ICP法测得的薄膜中的Mg组成量,经数值拟合,导出表征薄膜厚度与薄膜生长条件、薄膜折射率与薄膜中的Mg组成量之间关系的曲线,为MBE法在Sapphire衬底上生长Zn1-xMgxO薄膜时控制薄膜厚度以及在制作Zn1-xMgxO薄膜的波导时控制薄膜的折射率提供了理论依据.     

In situ localization and structural analysis of the malaria pigment hemozoin

Raman microspectroscopy was applied for an in situ localization of the malaria pigment hemozoin in Plasmodium falciparum-infected erythrocytes. The Raman spectra (lambdaexc=633 nm) of hemozoin show very intense signals with a very good signal-to-noise ratio. These in situ Raman signals of hemozoin were compared to Raman spectra of extracted hemozoin, of the synthetic analogue beta-hematin, and of hematin and hemin. beta-Hematin was synthesized according to the acid-catalyzed dehydration of hematin and the anhydrous dehydrohalogenation of hemin which lead to good crystals with lengths of about 5-30 microm. The Raman spectra (lambdaexc=1064 nm) of hemozoin and beta-hematin show almost identical behaviors, while some low wavenumber modes might be used to distinguish between the morphology of differently synthesized beta-hematin samples. The intensity pattern of the resonance Raman spectra (lambdaexc=568 nm) of hemozoin and beta-hematin differ significantly from those of hematin and hemin. The most striking difference is an additional band at 1655 cm(-1) which was only observed in the spectra of hemozoin and beta-hematin and cannot be seen in the spectra of hematin and hemin. Raman spectra of the beta-hematin dimer were calculated ab initio (DFT) for the first time and used for an assignment of the experimentally derived Raman bands. The calculated atomic displacements provide valuable insight into the most important molecular vibrations of the hemozoin dimer. With help from these DFT calculations, it was possible to assign the Raman band at 1655 cm(-1) to a mode located at the propionic acid side chain, which links the hemozoin dimers to each other. The Raman band at 1568 cm(-1), which has been shown to be influenced by an attachment of the antimalarial drug chloroquine in an earlier study, could be assigned to a C=C stretching mode spread across one of the porphyrin rings and is therefore expected to be influenced by a pi-pi-stacking to the drug.     

Total syntheses of hyperaspidinols A and B enabled by a bioinspired diastereoselective cascade sequence

A bioinspired acid-triggered hemiacetalization/dehydration/[3 + 3]-type cycloaddition cascade process was disclosed, diastereoselectively furnishing furo[2,3-b]chromene skeleton under mild conditions. The viability of this approach was demonstrated by syntheses of a series of furo[2,3-b]chromene and pyrano[2,3-b]chromene derivatives. The successful total syntheses of two lignan-phloroglucinol hybrids,hyperaspidinols A and B, exemplified the synthetic utility of our biomimetic methodology.     

Comparison of Hydroxyapatite/Poly(lactide-co-glycolide) and Hydroxyapatite/Polyethyleneimine Composite Scaffolds in Bone Regeneration of Swine Mandibular Critical Size Defects: In Vivo Study

Reconstruction of jaw bone defects present a significant problem because of specific aesthetic and functional requirements. Although widely used, the transplantation of standard autograft and allograft materials is still associated with significant constraints. Composite scaffolds, combining advantages of biodegradable polymers with bioceramics, have potential to overcome limitations of standard grafts. Polyethyleneimine could be an interesting novel biocompatible polymer for scaffold construction due to its biocompatibility and chemical structure. To date, there have been no in vivo studies assessing biological properties of hydroxyapatite bioceramics scaffold modified with polyethyleneimine. The aim of this study was to evaluate in vivo effects of composite scaffolds of hydroxyapatite ceramics and poly(lactide-co-glycolide) and novel polyethyleneimine on bone repair in swine’s mandibular defects, and to compare them to conventional bone allograft (BioOss). Scaffolds were prepared using the method of polymer foam template in three steps. Pigs, 3 months old, were used and defects were made in the canine, premolar, and molar area of their mandibles. Four months following the surgical procedure, the bone was analyzed using radiological, histological, and gene expression techniques. Hydroxyapatite ceramics/polyethyleneimine composite scaffold demonstrated improved biological behavior compared to conventional allograft in treatment of swine’s mandibular defects, in terms of bone density and bone tissue histological characteristics.     

Global Thermodynamics for Heat Conduction Systems

We propose the concept of global temperature for spatially non-uniform heat conduction systems. With this novel quantity, we present an extended framework of thermodynamics for the whole system such that the fundamental relation of thermodynamics holds, which we call “global thermodynamics” for heat conduction systems. Associated with this global thermodynamics, we formulate a variational principle for determining thermodynamic properties of the liquid-gas phase coexistence in heat conduction, which corresponds to the natural extension of the Maxwell construction for equilibrium systems. We quantitatively predict that the temperature of the liquid–gas interface deviates from the equilibrium transition temperature. This result indicates that a super-cooled gas stably appears near the interface.

     

Fuzzy control strategies in human operator and sport modeling

The motivation behind mathematically modeling the human operator is to help explain the response characteristics of the complex dynamical system including the human manual controller. In this paper, we present two different fuzzy logic strategies for human operator and sport modeling: fixed fuzzy-logic inference control and adaptive fuzzy-logic control, including neuro-fuzzy-fractal control. As an application of the presented fuzzy strategies, we present a fuzzy-control based tennis simulator.